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Molecule
D-Cystine
CAS: 349-46-2 · C6H12N2O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 349-46-2
- Molecular Formula
- C6H12N2O4S2
- Molecular Mass
- 240.31 g/mol
Identifiers
CAS Registry Number
349-46-2
SMILES
N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O
InChI Key
LEVWYRKDKASIDU-QWWZWVQMSA-N
InChI
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Names and Synonyms
- D-Cystine Synonym
- D-Cystine Synonym
- Cystine, D- Synonym
- (S)-Cystine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.31 g/mol | CAS Common Chemistry |
| 240.306 g/mol | RDKit | |
| 240.292 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CSSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LEVWYRKDKASIDU-QWWZWVQMSA-N | CAS Common Chemistry |
| Name | D-Cystine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.8083999999999993 | RDKit |
| -0.8084 | RDKit | |
| Molar Refractivity | 56.1384 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 240.023848864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 240.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O4S2.
